CID 176529531

C292H298BBr2ClCs2F7K2MnN18Na2O79OsS3W2 — CID 176529531

IUPAC—
SMILESC.C=CCBr.C=CCN1C=C(C(=O)CCc2ccc(F)cc2)C(O)C(OCc2ccccc2)=C1C(=O)OC.CC(=O)O.CC(=O)OC(C)=O.CC(=O)OC(C)=O.CC(=O)OCc1ncc(C)c(C)c1OCc1ccccc1.CO.COC(=O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.Cc1[nH]cc(Br)c(=O)c1OCc1ccccc1.Cc1[nH]cc(C)c(=O)c1OCc1ccccc1.Cc1[nH]ccc(=O)c1OCc1ccccc1.Cc1c[n+]([O-])c(C)c(OCc2ccccc2)c1C.Cc1cnc(C)c(OCc2ccccc2)c1C.Cc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.NCc1ccc(F)cc1.O=C(CCc1ccc(F)cc1)c1c[nH]c(CO)c(OCc2ccccc2)c1=O.O=C(CCc1ccc(F)cc1)c1c[nH]c(COn2nnc3ccccc32)c(OCc2ccccc2)c1=O.O=C(O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=CO[O-].O=Cc1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.O=[Mn]=O.O=[Os](=O)(=O)=O.O=c1cc[nH]c(CO)c1OCc1ccccc1.[2H]S(C)=[W].[2H]S(C)=[W].[B]=NS.[Cs+].[Cs+].[H-].[K].[K].[Na+].[Na+].[O-][Cl+][O-].[OH-]
InChIInChI=1S/C28H23FN4O4.C26H26FNO5.C23H20FNO5.C22H18FNO5.C22H20FNO4.C22H18FNO4.C17H19NO3.C15H17NO2.C15H17NO.C14H15NO2.C13H12BrNO2.C13H13NO3.C13H13NO2.C13H12O3.C7H8FN.C6H6O3.2C4H6O3.C3H5Br.C2H4O2.CH2O3.5CO2.CH4O.2CH4S.CH4.BHNS.ClO2.2Cs.2K.Mn.2Na.H2O.6O.Os.2W.H/c29-21-13-10-19(11-14-21)12-15-26(34)22-16-30-24(18-37-33-25-9-5-4-8-23(25)31-32-33)28(27(22)35)36-17-20-6-2-1-3-7-20;1-3-15-28-16-21(22(29)14-11-18-9-12-20(27)13-10-18)24(30)25(23(28)26(31)32-2)33-17-19-7-5-4-6-8-19;1-29-23(28)20-22(30-14-16-5-3-2-4-6-16)21(27)18(13-25-20)19(26)12-9-15-7-10-17(24)11-8-15;23-16-9-6-14(7-10-16)8-11-18(25)17-12-24-19(22(27)28)21(20(17)26)29-13-15-4-2-1-3-5-15;2*23-17-9-6-15(7-10-17)8-11-20(26)18-12-24-19(13-25)22(21(18)27)28-14-16-4-2-1-3-5-16;1-12-9-18-16(11-20-14(3)19)17(13(12)2)21-10-15-7-5-4-6-8-15;1-11-9-16(17)13(3)15(12(11)2)18-10-14-7-5-4-6-8-14;1-11-9-16-13(3)15(12(11)2)17-10-14-7-5-4-6-8-14;1-10-8-15-11(2)14(13(10)16)17-9-12-6-4-3-5-7-12;1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10;15-8-11-13(12(16)6-7-14-11)17-9-10-4-2-1-3-5-10;1-10-13(12(15)7-8-14-10)16-9-11-5-3-2-4-6-11;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;8-7-3-1-6(5-9)2-4-7;1-4-6(8)5(7)2-3-9-4;2*1-3(5)7-4(2)6;1-2-3-4;1-2(3)4;2-1-4-3;5*2-1-3;3*1-2;;1-2-3;2-1-3;;;;;;;;;;;;;;;;;;/h1-11,13-14,16H,12,15,17-18H2,(H,30,35);3-10,12-13,16,24,30H,1,11,14-15,17H2,2H3;2-8,10-11,13H,9,12,14H2,1H3,(H,25,27);1-7,9-10,12H,8,11,13H2,(H,24,26)(H,27,28);1-7,9-10,12,25H,8,11,13-14H2,(H,24,27);1-7,9-10,12-13H,8,11,14H2,(H,24,27);4-9H,10-11H2,1-3H3;4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,15,16);2-7H,8H2,1H3,(H,15,16);1-7,15H,8-9H2,(H,14,16);2-8H,9H2,1H3,(H,14,15);2-8H,9H2,1H3;1-4H,5,9H2;2-3,8H,1H3;2*1-2H3;2H,1,3H2;1H3,(H,3,4);1,3H;;;;;;3*2H,1H3;1H4;3H;;;;;;;;;1H2;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1;2*+1;;;;2*+1;;;;;;;;;;;-1/p-2/i/hD2
InChIKeyHZIMFZXYVZQCHK-ZSJDYOACSA-L
MW6763.75 g/mol
LogP28.88
Rot. Bonds82

About CID 176529531

CID 176529531 (PubChem CID 176529531) has the molecular formula C292H298BBr2ClCs2F7K2MnN18Na2O79OsS3W2 and a molecular weight of 6763.75 g/mol.

Molecular Properties

Compound NameCID 176529531
PubChem CID176529531
Molecular FormulaC292H298BBr2ClCs2F7K2MnN18Na2O79OsS3W2
Molecular Weight6763.75 g/mol
Exact Mass6759.24
IUPAC Name—
SMILESC.C=CCBr.C=CCN1C=C(C(=O)CCc2ccc(F)cc2)C(O)C(OCc2ccccc2)=C1C(=O)OC.CC(=O)O.CC(=O)OC(C)=O.CC(=O)OC(C)=O.CC(=O)OCc1ncc(C)c(C)c1OCc1ccccc1.CO.COC(=O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.Cc1[nH]cc(Br)c(=O)c1OCc1ccccc1.Cc1[nH]cc(C)c(=O)c1OCc1ccccc1.Cc1[nH]ccc(=O)c1OCc1ccccc1.Cc1c[n+]([O-])c(C)c(OCc2ccccc2)c1C.Cc1cnc(C)c(OCc2ccccc2)c1C.Cc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.NCc1ccc(F)cc1.O=C(CCc1ccc(F)cc1)c1c[nH]c(CO)c(OCc2ccccc2)c1=O.O=C(CCc1ccc(F)cc1)c1c[nH]c(COn2nnc3ccccc32)c(OCc2ccccc2)c1=O.O=C(O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=CO[O-].O=Cc1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.O=[Mn]=O.O=[Os](=O)(=O)=O.O=c1cc[nH]c(CO)c1OCc1ccccc1.[2H]S(C)=[W].[2H]S(C)=[W].[B]=NS.[Cs+].[Cs+].[H-].[K].[K].[Na+].[Na+].[O-][Cl+][O-].[OH-]
InChIInChI=1S/C28H23FN4O4.C26H26FNO5.C23H20FNO5.C22H18FNO5.C22H20FNO4.C22H18FNO4.C17H19NO3.C15H17NO2.C15H17NO.C14H15NO2.C13H12BrNO2.C13H13NO3.C13H13NO2.C13H12O3.C7H8FN.C6H6O3.2C4H6O3.C3H5Br.C2H4O2.CH2O3.5CO2.CH4O.2CH4S.CH4.BHNS.ClO2.2Cs.2K.Mn.2Na.H2O.6O.Os.2W.H/c29-21-13-10-19(11-14-21)12-15-26(34)22-16-30-24(18-37-33-25-9-5-4-8-23(25)31-32-33)28(27(22)35)36-17-20-6-2-1-3-7-20;1-3-15-28-16-21(22(29)14-11-18-9-12-20(27)13-10-18)24(30)25(23(28)26(31)32-2)33-17-19-7-5-4-6-8-19;1-29-23(28)20-22(30-14-16-5-3-2-4-6-16)21(27)18(13-25-20)19(26)12-9-15-7-10-17(24)11-8-15;23-16-9-6-14(7-10-16)8-11-18(25)17-12-24-19(22(27)28)21(20(17)26)29-13-15-4-2-1-3-5-15;2*23-17-9-6-15(7-10-17)8-11-20(26)18-12-24-19(13-25)22(21(18)27)28-14-16-4-2-1-3-5-16;1-12-9-18-16(11-20-14(3)19)17(13(12)2)21-10-15-7-5-4-6-8-15;1-11-9-16(17)13(3)15(12(11)2)18-10-14-7-5-4-6-8-14;1-11-9-16-13(3)15(12(11)2)17-10-14-7-5-4-6-8-14;1-10-8-15-11(2)14(13(10)16)17-9-12-6-4-3-5-7-12;1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10;15-8-11-13(12(16)6-7-14-11)17-9-10-4-2-1-3-5-10;1-10-13(12(15)7-8-14-10)16-9-11-5-3-2-4-6-11;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;8-7-3-1-6(5-9)2-4-7;1-4-6(8)5(7)2-3-9-4;2*1-3(5)7-4(2)6;1-2-3-4;1-2(3)4;2-1-4-3;5*2-1-3;3*1-2;;1-2-3;2-1-3;;;;;;;;;;;;;;;;;;/h1-11,13-14,16H,12,15,17-18H2,(H,30,35);3-10,12-13,16,24,30H,1,11,14-15,17H2,2H3;2-8,10-11,13H,9,12,14H2,1H3,(H,25,27);1-7,9-10,12H,8,11,13H2,(H,24,26)(H,27,28);1-7,9-10,12,25H,8,11,13-14H2,(H,24,27);1-7,9-10,12-13H,8,11,14H2,(H,24,27);4-9H,10-11H2,1-3H3;4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,15,16);2-7H,8H2,1H3,(H,15,16);1-7,15H,8-9H2,(H,14,16);2-8H,9H2,1H3,(H,14,15);2-8H,9H2,1H3;1-4H,5,9H2;2-3,8H,1H3;2*1-2H3;2H,1,3H2;1H3,(H,3,4);1,3H;;;;;;3*2H,1H3;1H4;3H;;;;;;;;;1H2;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1;2*+1;;;;2*+1;;;;;;;;;;;-1/p-2/i/hD2
InChIKeyHZIMFZXYVZQCHK-ZSJDYOACSA-L
XLogP28.88
TPSA1479.14 Ų
H-Bond Donors20
H-Bond Acceptors86
Rotatable Bonds82
Heavy Atoms413
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006763.75
LogP ≤ 528.88
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1086

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Frequently Asked Questions

What is the IUPAC name of CID 176529531?
The IUPAC name of CID 176529531 (CID 176529531) is not available.
What is the SMILES notation for CID 176529531?
The canonical SMILES for CID 176529531 is C.C=CCBr.C=CCN1C=C(C(=O)CCc2ccc(F)cc2)C(O)C(OCc2ccccc2)=C1C(=O)OC.CC(=O)O.CC(=O)OC(C)=O.CC(=O)OC(C)=O.CC(=O)OCc1ncc(C)c(C)c1OCc1ccccc1.CO.COC(=O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.Cc1[nH]cc(Br)c(=O)c1OCc1ccccc1.Cc1[nH]cc(C)c(=O)c1OCc1ccccc1.Cc1[nH]ccc(=O)c1OCc1ccccc1.Cc1c[n+]([O-])c(C)c(OCc2ccccc2)c1C.Cc1cnc(C)c(OCc2ccccc2)c1C.Cc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.NCc1ccc(F)cc1.O=C(CCc1ccc(F)cc1)c1c[nH]c(CO)c(OCc2ccccc2)c1=O.O=C(CCc1ccc(F)cc1)c1c[nH]c(COn2nnc3ccccc32)c(OCc2ccccc2)c1=O.O=C(O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=CO[O-].O=Cc1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.O=[Mn]=O.O=[Os](=O)(=O)=O.O=c1cc[nH]c(CO)c1OCc1ccccc1.[2H]S(C)=[W].[2H]S(C)=[W].[B]=NS.[Cs+].[Cs+].[H-].[K].[K].[Na+].[Na+].[O-][Cl+][O-].[OH-].
What is the InChIKey of CID 176529531?
The InChIKey is HZIMFZXYVZQCHK-ZSJDYOACSA-L. The full InChI is InChI=1S/C28H23FN4O4.C26H26FNO5.C23H20FNO5.C22H18FNO5.C22H20FNO4.C22H18FNO4.C17H19NO3.C15H17NO2.C15H17NO.C14H15NO2.C13H12BrNO2.C13H13NO3.C13H13NO2.C13H12O3.C7H8FN.C6H6O3.2C4H6O3.C3H5Br.C2H4O2.CH2O3.5CO2.CH4O.2CH4S.CH4.BHNS.ClO2.2Cs.2K.Mn.2Na.H2O.6O.Os.2W.H/c29-21-13-10-19(11-14-21)12-15-26(34)22-16-30-24(18-37-33-25-9-5-4-8-23(25)31-32-33)28(27(22)35)36-17-20-6-2-1-3-7-20;1-3-15-28-16-21(22(29)14-11-18-9-12-20(27)13-10-18)24(30)25(23(28)26(31)32-2)33-17-19-7-5-4-6-8-19;1-29-23(28)20-22(30-14-16-5-3-2-4-6-16)21(27)18(13-25-20)19(26)12-9-15-7-10-17(24)11-8-15;23-16-9-6-14(7-10-16)8-11-18(25)17-12-24-19(22(27)28)21(20(17)26)29-13-15-4-2-1-3-5-15;2*23-17-9-6-15(7-10-17)8-11-20(26)18-12-24-19(13-25)22(21(18)27)28-14-16-4-2-1-3-5-16;1-12-9-18-16(11-20-14(3)19)17(13(12)2)21-10-15-7-5-4-6-8-15;1-11-9-16(17)13(3)15(12(11)2)18-10-14-7-5-4-6-8-14;1-11-9-16-13(3)15(12(11)2)17-10-14-7-5-4-6-8-14;1-10-8-15-11(2)14(13(10)16)17-9-12-6-4-3-5-7-12;1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10;15-8-11-13(12(16)6-7-14-11)17-9-10-4-2-1-3-5-10;1-10-13(12(15)7-8-14-10)16-9-11-5-3-2-4-6-11;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;8-7-3-1-6(5-9)2-4-7;1-4-6(8)5(7)2-3-9-4;2*1-3(5)7-4(2)6;1-2-3-4;1-2(3)4;2-1-4-3;5*2-1-3;3*1-2;;1-2-3;2-1-3;;;;;;;;;;;;;;;;;;/h1-11,13-14,16H,12,15,17-18H2,(H,30,35);3-10,12-13,16,24,30H,1,11,14-15,17H2,2H3;2-8,10-11,13H,9,12,14H2,1H3,(H,25,27);1-7,9-10,12H,8,11,13H2,(H,24,26)(H,27,28);1-7,9-10,12,25H,8,11,13-14H2,(H,24,27);1-7,9-10,12-13H,8,11,14H2,(H,24,27);4-9H,10-11H2,1-3H3;4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;3-8H,9H2,1-2H3,(H,15,16);2-7H,8H2,1H3,(H,15,16);1-7,15H,8-9H2,(H,14,16);2-8H,9H2,1H3,(H,14,15);2-8H,9H2,1H3;1-4H,5,9H2;2-3,8H,1H3;2*1-2H3;2H,1,3H2;1H3,(H,3,4);1,3H;;;;;;3*2H,1H3;1H4;3H;;;;;;;;;1H2;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1;2*+1;;;;2*+1;;;;;;;;;;;-1/p-2/i/hD2.
What are the key properties of CID 176529531?
CID 176529531 has a molecular weight of 6763.75 g/mol, XLogP of 28.88, 82 rotatable bonds, 20 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176529531 is sourced from PubChem (CID 176529531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).